Anti-breast cancer bioactive compounds and in-silico molecular prediction of Crassostrea angulata (Lamarck, 1819)

Breast cancer is the second leading cause of death in Indonesia. Bioprospecting bioactive compounds from marine organisms is expected to be one of the solutions for breast cancer prevention. Crassostrea angulata is one of the species of sea oysters that is commonly consumed, and it has an ethnomedical history among Indonesian people for decades. The aim of this study is to use in silico analysis to find out how well bioactive compounds from C. angulata methanol extract can fight breast cancer. To find compounds that work in C. angulata, LC-HRMS and a molecular docking method that mixed KNApSAcK, CLC-Pred, SEA, STRING, PubChem, UniProt, PyMOL, PyRx, and PoseView were used. The result showed at least 12 active anti-cancer compounds in C. angulata, but only 2 of them are anti-breast cancer compounds (Flufenamic Acid, FA, and Hymenamide C, HC). Molecular docking results showed a strong binding affinity between the active compound Flufenamic Acid (FA) with its breast cancer target proteins (CSF1R, PLK4, MKNK2, and ABL1) and the Hymenamide-C (HC) compound with its breast cancer target proteins (GRB2 and OXTR). FA bioactive compounds also showed lower RMSD values (close to 0 Å) with native ligands for each target protein. FA has the potential to be a better anti-breast cancer compound than HC. However, these two compounds still hold potential as inhibitors of breast cancer target proteins, and further research on marine bio-natural products for human use is necessary.